Complex Empirical formula | C6H4(NH2)2∙2HCl (I) | β-[C6H10N2]2ZnCl4 (II) |
Formula weight (g∙mol−1) | 181.06 | 425.47 |
Crystal system/Space group | Monoclinic, C2/c | Monoclinic, C2/c |
Temperature (K) | 150 | 150 |
Unit cell dimensions |
|
|
a (Å) | 7.284 (9) | 7.443 (3) |
b (Å) | 14.498 (2) | 25.598 (1) |
c (Å) | 7.945 (1) | 9.354 (1) |
β (˚) | 94.676 (5) | 94.017 (2) |
V (Å3)/Z | 836.4 (2)/4 | 1777.86 (14)/4 |
Radiation | Mo Kα | Mo Kα |
µ (mm−1) | 0.703 | 1.980 |
h, k, l ranges | −7 ≤ h ≤ 9 | −9 ≤ h ≤ 9 |
−18 ≤ k ≤ 18 | −33 ≤ k ≤ 29 | |
−10 ≤ l ≤ 10 | −12 ≤ l ≤ 12 | |
Crystal size (mm) | 0.58 × 0.51 × 0.35 | 0.51 × 0.54 × 0.58 |
Reflections collected/unique/ | 3745/967/ | 7007/2003/ |
observed reflections [I > 2σ(I)] | 930 | 1893 |
Rint | 0.0345 | 0.0259 |
(sinθ/λ)max (Å−1) | 0.649 | 0.649 |
Structure refinement with | SHELXL-97 | SHELXL-97 |
Goodness of fit | 1.333 | 1.064 |
Final R and Rw | 0.345/0.0983 | 0.0259/0.0665 |
Refinement | F2 full matrix | F2 full matrix |
Refined parameters | 56 | 67 |
Δρmax, Δρmin (e Å−3) | 0.8; −0.694 w = 1/[\s^2^(Fo^2^) + (0.0544P)^2^ + 0.3015P] where P = (Fo^2^ + 2Fc^2^)/3 | 0.743; −0.69 w = 1/[\s^2^(Fo^2^) + (0.0309P)^2^ + 3.1449P] where P = (Fo^2^ + 2Fc^2^)/3 |